g_mmpbsa

Input Keywords for Non-polar Solvation Energy

apolar

apolar            = yes

This will specify whether to do non-polar calculation. Value yes will allow the calculation wheras value no will not allow the calculation.

SASA model

gamma

gamma            =  0.02267

This specifies the surface tension proportionality term (kJ mol ^-1 Å ^-2 ) of the solvent. With gamma = 0, SASA energy is not calculated.

sasaconst

sasaconst        = 3.84928

Offset or constant c in (kJ mol^-1) from E = γ * SASA + c

sasrad

sasrad           = 1.4

Solvent probe radius in Å to calculate solvent accessible surface area.

SAV model

press

press            = 0.234304

This specifies the solvent pressure proportionality term (kJ mol^-1 Å^-3). With press = 0, SAV energy is not calculated.

savrad

savrad           = 1.29

Solvent probe radius in Å to calculate solvent accessible volume.

savconst

savconst         = 0

Offset or constant c in kJ/mol from E = ( p * SAV ) + c

Continuum/Integral based model (WCA-like)

WCA

WCA              = yes

Switch for WCA method: “yes” or “no”

wcarad

wcarad           = 1.25

Solvent probe radius for WCA method. This specify the radius of solvent molecules and used to define various solvent-related surfaces and volumes. This keyword is ignored when srfm is spl2. For more details, see apolar keyword srad here

bconc

bconc            =  0.033428

This parameter specifies the bulk solvent density in Å^-3. This can set to zero to eliminate integral contributions to nonpolar solvation energy calculation. For more details, see apolar keyword bconc here.

dpos

dpos             = 0.05

This specify the displacement in Å of the atomic positions for surface area derivative calculation using finite difference method. For more details, see apolar keyword dpos here.

grid

grid             = 0.4 0.4 0.4

This parameter specifies the quadrature grid spacing in Å for volume integral calculations. For more details, see apolar keyword grid here.

APsdens

APsdens          = 200

This specifies the number of quadrature points per Ų to use for molecular surface or solvent accessible surface. The parameter is ignored when the srad = 0.0 or when srfm = spl2. For more details, see apolar keyword sdens here.

APsrfm

APsrfm           = sacc

This parameter specifies the model used to construct the solvent-related surface and volume. For more details, see apolar keyword srfm here.

APswin

APswin           = 0.3

This specify the size of spline window in Å for spline-based surface definitions.For more details, see apolar keyword swin here.

APtemp

APtemp           = 300 

This parameter specifies the temperature for apolar calculation. For more details, see apolar keyword temp here.